RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0038360
RefMet name	Benzyl sulfate
Systematic name	(benzyloxy)sulfonic acid
Synonyms	PubChem Synonyms
Exact mass	188.014332 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H8O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	46683 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H8O4S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKey	CZNJCCVKDVCRKF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)COS(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Other benzenes
Distribution of Benzyl sulfate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Benzyl sulfate
External Links
Pubchem CID	20818
ChEBI ID	165188
HMDB ID	HMDB0034782
Chemspider ID	19593
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)